Molecular Dynamics Simulations of Polyelectrolyte Solutions:  Osmotic Coefficient and Counterion Condensation

Qi Liao; Andrey V. Dobrynin; Michael Rubinstein

doi:10.1021/ma0259968

Molecular Dynamics Simulations of Polyelectrolyte Solutions: Osmotic Coefficient and Counterion Condensation

Macromolecules ◽

10.1021/ma0259968 ◽

2003 ◽

Vol 36 (9) ◽

pp. 3399-3410 ◽

Cited By ~ 62

Author(s):

Qi Liao ◽

Andrey V. Dobrynin ◽

Michael Rubinstein

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Osmotic Coefficient ◽

Counterion Condensation ◽

Polyelectrolyte Solutions ◽

Dynamics Simulations

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Use of osmotic coefficient measurements to validate and to correct the interaction thermodynamics of amino acids in molecular dynamics simulations

10.17077/etd.otwjx2hz ◽

2018 ◽

Author(s):

Mark Stephen Miller

Keyword(s):

Molecular Dynamics ◽

Amino Acids ◽

Molecular Dynamics Simulations ◽

Osmotic Coefficient ◽

Dynamics Simulations

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Molecular Dynamics Simulations Illuminate the Role of Counterion Condensation in the Electrophoretic Transport of Homogalacturonans

Biomacromolecules ◽

10.1021/acs.biomac.6b01599 ◽

2017 ◽

Vol 18 (2) ◽

pp. 505-516 ◽

Cited By ~ 8

Author(s):

Amir H. Irani ◽

Jessie L. Owen ◽

Davide Mercadante ◽

Martin A. K. Williams

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Counterion Condensation ◽

Dynamics Simulations ◽

Electrophoretic Transport

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Molecular Dynamics Simulations of Polyelectrolyte Solutions: Nonuniform Stretching of Chains and Scaling Behavior

Macromolecules ◽

10.1021/ma025995f ◽

2003 ◽

Vol 36 (9) ◽

pp. 3386-3398 ◽

Cited By ~ 56

Author(s):

Qi Liao ◽

Andrey V. Dobrynin ◽

Michael Rubinstein

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Scaling Behavior ◽

Polyelectrolyte Solutions ◽

Dynamics Simulations

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Faculty Opinions recommendation of Reparametrization of Protein Force Field Nonbonded Interactions Guided by Osmotic Coefficient Measurements from Molecular Dynamics Simulations.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.727408912.793530070 ◽

2017 ◽

Author(s):

Alex MacKerell

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Osmotic Coefficient ◽

Nonbonded Interactions ◽

Dynamics Simulations

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Chain Morphology, Swelling Exponent, Persistence Length, Like-Charge Attraction, and Charge Distribution around a Chain in Polyelectrolyte Solutions: Effects of Salt Concentration and Ion Size Studied by Molecular Dynamics Simulations

Macromolecules ◽

10.1021/ma0609782 ◽

2006 ◽

Vol 39 (20) ◽

pp. 7125-7137 ◽

Cited By ~ 37

Author(s):

Pai-Yi Hsiao

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Charge Distribution ◽

Salt Concentration ◽

Persistence Length ◽

Polyelectrolyte Solutions ◽

A Chain ◽

Dynamics Simulations ◽

Ion Size

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Reparametrization of Protein Force Field Nonbonded Interactions Guided by Osmotic Coefficient Measurements from Molecular Dynamics Simulations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b01059 ◽

2017 ◽

Vol 13 (4) ◽

pp. 1812-1826 ◽

Cited By ~ 20

Author(s):

Mark S. Miller ◽

Wesley K. Lay ◽

Shuxiang Li ◽

William C. Hacker ◽

Jiadi An ◽

...

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Molecular Dynamics Simulations ◽

Osmotic Coefficient ◽

Nonbonded Interactions ◽

Dynamics Simulations

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Molecular dynamics simulations of polyampholyte solutions: osmotic coefficient

Molecular Simulation ◽

10.1080/08927020600570411 ◽

2006 ◽

Vol 32 (1) ◽

pp. 51-57 ◽

Cited By ~ 6

Author(s):

J. Feng ◽

H. Liu ◽

Y. Hu

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Osmotic Coefficient ◽

Dynamics Simulations

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Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

Molecular Physics ◽

10.1080/002689700162045 ◽

2000 ◽

Vol 98 (11) ◽

pp. 701-707

Author(s):

Alessandro Sergi, Mauro Ferrario, Francesco Bu

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Ab Initio Molecular Dynamics ◽

Dynamics Simulations

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Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations

Molecular Physics ◽

10.1080/00268979709482789 ◽

1997 ◽

Vol 91 (6) ◽

pp. 993-1003 ◽

Cited By ~ 1

Author(s):

ANJALI KHARE ◽

DAVID KOFKE ◽

GLENN EVANS

Keyword(s):

Molecular Dynamics ◽

Kinetic Theory ◽

Molecular Dynamics Simulations ◽

Liquid Crystalline ◽

Tracer Diffusion ◽

Crystalline Phases ◽

Liquid Crystalline Phases ◽

Dynamics Simulations

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ERRATUM Molecular dynamics simulations of liquid crystal phases using atomistic potentials

Molecular Physics ◽

10.1080/002689798167430 ◽

1998 ◽

Vol 95 (1) ◽

pp. 121-121

Author(s):

CARL MCBRIDE MARK R. WILSON JUDITH A. K.

Keyword(s):

Molecular Dynamics ◽

Liquid Crystal ◽

Molecular Dynamics Simulations ◽

Crystal Phases ◽

Dynamics Simulations ◽

Liquid Crystal Phases

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